(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(thiophen-3-ylmethyl)piperidin-3-ol

• ChemBase编号: 524494
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: N1([C@H]2[C@@H](CN(Cc3cscc3)CC2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cscc1
• InChI: InChI=1S/C15H24N2O2S/c18-13-1-6-17(7-2-13)14-3-5-16(10-15(14)19)9-12-4-8-20-11-12/h4,8,11,13-15,18-19H,1-3,5-7,9-10H2/t14-,15-/m1/s1
• InChIKey: XYQJPIQAEGZLDF-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(thiophen-3-ylmethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(thiophen-3-ylmethyl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(3-thienylmethyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9235303
• LogD (pH = 7.4): -1.604519
• Log P: 0.34965557
• 摩尔折射率: 81.979 cm^3
• 极化性: 32.072044 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -0.68
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3